3-[(Ethyl{(1E,4E)-4-[{4-[Ethyl(3-Sulfobenzyl)Amino]Phenyl}(Phenyl)Methylene]-2,5-Cyclohexadien-1-Ylidene}Ammonio)Methyl]Benzenesulfonate

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Properties Simple | Detailed

Formula C37H36N2O6S2
IUPAC Name 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenyl-methylene]cyclohexa-2,5-dien-1-ylidene]ammonio]methyl]benzenesulfonate
Molecular Mass 668.822 g·mol−1
Heat of Formation -402.8 ± 16.7 kJ·mol−1
Dipole Moment 20.63 ± 1.08 D
Volume 777.83 Å 3
Surface Area 574.44 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -2.17 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[ethyl-[4-[[4-[ethyl-(3-sulfobenzyl)amino]phenyl]-phenyl-methylene]-1-cyclohexa-2,5-dienylidene]azaniumyl]methyl]benzenesulfonate
  • 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenyl-methylene]-1-cyclohexa-2,5-dienylidene]azaniumyl]methyl]benzenesulfonate
  • 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenyl-methylidene]-1-cyclohexa-2,5-dienylidene]azaniumyl]methyl]benzenesulfonate
  • 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylene]-1-cyclohexa-2,5-dienylidene]azaniumyl]methyl]benzenesulfonate
  • 3-[[ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-phenylmethylidene]-1-cyclohexa-2,5-dienylidene]azaniumyl]methyl]benzenesulfonate
  • 4680-78-8 (sodium salt)
  • c.i. acid green 3
  • hydrogen (ethyl)(4-((4-(ethyl(3-sulphonatobenzyl)amino)phenyl)phenylmethylene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium
  • n-ethyl-n-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminum inner salt
CAS Number(s)
  • 6638-02-4
InChIKey SRRJCDUOSQWHGS-UHFFFAOYSA-N
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